N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 649982
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: n1c(c(CN(C(=O)c2cocc2)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cocc1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C29H31N3O2/c1-20-6-4-9-23(14-20)28-26(16-25-15-21-7-5-8-22(21)17-27(25)30-28)18-32(12-11-31(2)3)29(33)24-10-13-34-19-24/h4,6,9-10,13-17,19H,5,7-8,11-12,18H2,1-3H3
• InChIKey: ARDCJBNTZQROMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9999366
• LogD (pH = 7.4): 4.767863
• Log P: 5.866439
• 摩尔折射率: 136.6828 cm^3
• 极化性: 54.403034 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.68
• LOG S: -4.19
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6